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IBS-ZINC02270830

 MMsINC code: MMs01820065
Type: Neutral
Formula: C20H27N5O5S
SMILES:   S(=O)(=O)(N(CCO)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C20H27N5O5S/c1-5-7-15-17-18(25(4)23-15)20(27)22-19(21-17)14-12-13(8-9-16(14)30-6-2)31(28,29)24(3)10-11-26/h8-9,12,26H,5-7,10-11H2,1-4H3,(H,21,22,27)

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Potential Energy
Epot(MMFF94)=63.6848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.532 g/mol  logS: -3.56131  SlogP: 1.56497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946985  Sterimol/B1: 3.2495  Sterimol/B2: 4.17396  Sterimol/B3: 5.29942
  Sterimol/B4: 8.74254  Sterimol/L: 16.6086 
 
 Surface and Volume Properties
  Accessible surface: 679.718  Positive charged surface: 496.036  Negative charged surface: 183.682  Volume: 404.75
  Hydrophobic surface: 460.229  Hydrophilic surface: 219.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.